Molpro Quantum Chemistry Software

MOLPRO Basis Query (current), basis=def2-QZVP

Basis sets originally taken from Turbomole basis set library at
http://bases.turbo-forum.com/TURBOMOLE_BASISSET_LIBRARY/tbl.html
on 2009-11-18.
Notes:
- In Turbomole, some of the def2- basis sets are associated with slightly
modified versions of Stuttgart-Bonn-Koeln pseudopotentials to account for
non-existing support of higher ECP projectors in Turbomole. In here,
these sets are associated with the original versions of these
ECPs, not the modified def2- ones. This is not likely to cause
noticable changes in energy differences.
- As with the def2-ECPs, elements 37-48 and 55-80 are associated with
ECPxxMWB ECPs (xx=28 for Rb-Cd, xx=46 for Cs-La, xx=60 for Hf-Hg) while
elements 49-54 and 81-86 are associated with ECPxxMDF ECPs.
The MDF basis sets are newer and supposedly more accurate. Note that
the newer MDF sets in the respective sizes also exist for elements
37-48 and 55-80, but for consistency with Turbomole, the MWB versions
were chosen also here.
- Gerald Knizia, 2009-11-20
Updates:
- Meanwhile also MDF ECP versions of the most of the elements previously
associated with MWB ECPs have been made (see comments above). These come
with a "dhf-" prefix in Turbomole. Here both the def2- and the dhf-
versions are kept, but the short notation SV(P), TZVP, QZVPP etc is
assigned to dhf-xxx if present, while def2-xxx still referes to the
original def2- sets with MWB ECPs.
- The 2009 version of this file contained an error for def2-QZVP/QZVPP for
Iodine, due to erratic output from the Turbomole website from which the
file was generated. The current version has been fixed with data from
Turbomole 6.3 directly. All other basis sets were correct.
- The Ba def2-QZVP/def2-QZVPP basis sets of this version differ in the
polarization sets from the previous version. The previous version is the
one published in PCCP, the current one the one Turbomole assigns to Ba
def2-QZVP/QZVPP. Turbomole's library has this to say:
> note (10/2009):This basis differs from the def2-QZVPP basis in PCCP
> 2005, 7, 3297 by replacement of the steepest f with a (3f)/[1f] set.
> The previous def2-QZVPP basis now is termed def2-QZVPP-old.
I also included the def2-QZVPP-old here, but did not give it a name in
defbas. By default the new version is used.
- Current version adds: dhf-* and partially augmented SVPD, TZVPD, etc
sets.
- Gerald Knizia, 2012-08-15.
Updates:
- Added def2 basis sets for Lanthanides from
Gulde, Pollak, Weigend: J. Chem. Theory Comput., 8, 4062 (2012)
These still are associated with ECP28MWB ECPs, since the corresponding
MDF ECPs do not yet seem to exist. So there are no dhf- versions
for those elements. Additionally, they came out after the minimally
diffuse augmented sets were made, so no TZVPPD version either (yet).
- Gerald Knizia, 2016-05-13.
Updates:
- synced the s-type contraction definitions in the QZVP and QZVPD sets for
In-Xe to the values on the Turbomole website (v.7.2.1)
- Kirk Peterson, 2018-06-09.